8-bromo-9H-xanthen-3-amine

C13H10BrNO — CID 121394403

IUPAC8-bromo-9H-xanthen-3-amine
SMILESNc1ccc2c(c1)Oc1cccc(Br)c1C2
InChIInChI=1S/C13H10BrNO/c14-11-2-1-3-12-10(11)6-8-4-5-9(15)7-13(8)16-12/h1-5,7H,6,15H2
InChIKeyFTGKXPFYVWZOQW-UHFFFAOYSA-N
MW276.13 g/mol
LogP3.73
Rot. Bonds

About 8-bromo-9H-xanthen-3-amine

8-bromo-9H-xanthen-3-amine (PubChem CID 121394403) has the molecular formula C13H10BrNO and a molecular weight of 276.13 g/mol. Its IUPAC name is 8-bromo-9H-xanthen-3-amine.

Molecular Properties

Compound Name8-bromo-9H-xanthen-3-amine
PubChem CID121394403
Molecular FormulaC13H10BrNO
Molecular Weight276.13 g/mol
Exact Mass274.99
IUPAC Name8-bromo-9H-xanthen-3-amine
SMILESNc1ccc2c(c1)Oc1cccc(Br)c1C2
InChIInChI=1S/C13H10BrNO/c14-11-2-1-3-12-10(11)6-8-4-5-9(15)7-13(8)16-12/h1-5,7H,6,15H2
InChIKeyFTGKXPFYVWZOQW-UHFFFAOYSA-N
XLogP3.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-bromo-9H-xanthene;9H-xanthene
CID 174712211
9H-xanthene-3,5-diamine
CID 70452318
5-bromo-9H-xanthen-1-amine
CID 121395014
9H-xanthen-1-amine;hydrochloride
CID 175135192
dibenzo-p-dioxin-2-amine
CID 1070744
10-bromobenzo[b][1]benzoxepin-3-amine
CID 121394210
trimethyl(9H-xanthen-1-yl)silane
CID 175828313
5,6-dihydrobenzo[b][1]benzoxepine-3,8-diamine
CID 68966932
9H-xanthene
CID 7107
bicyclo[4.1.0]hepta-1(6),2,4-trien-3-amine
CID 163502937
4a,9-dihydro-2H-xanthene-3,6-diamine
CID 123827577
[8-(2-methylprop-2-enoyloxy)-9H-xanthen-3-yl] 2-methylprop-2-enoate
CID 151190434

Frequently Asked Questions

What is the IUPAC name of 8-bromo-9H-xanthen-3-amine?
The IUPAC name of 8-bromo-9H-xanthen-3-amine (CID 121394403) is 8-bromo-9H-xanthen-3-amine.
What is the SMILES notation for 8-bromo-9H-xanthen-3-amine?
The canonical SMILES for 8-bromo-9H-xanthen-3-amine is Nc1ccc2c(c1)Oc1cccc(Br)c1C2.
What is the InChIKey of 8-bromo-9H-xanthen-3-amine?
The InChIKey is FTGKXPFYVWZOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO/c14-11-2-1-3-12-10(11)6-8-4-5-9(15)7-13(8)16-12/h1-5,7H,6,15H2.
What are the key properties of 8-bromo-9H-xanthen-3-amine?
8-bromo-9H-xanthen-3-amine has a molecular weight of 276.13 g/mol, XLogP of 3.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-9H-xanthen-3-amine is sourced from PubChem (CID 121394403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).